A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n ]uril⋅Guest Binding Interactions

2016 ◽  
Vol 22 (48) ◽  
pp. 17226-17238 ◽  
Author(s):  
Jiří Hostaš ◽  
David Sigwalt ◽  
Marina Šekutor ◽  
Haresh Ajani ◽  
Matúš Dubecký ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Binding Interactions ◽  
Guest Binding ◽  
Computational Methodology ◽  
Theory And Experiment

scholarly journals BREMSSTRAHLUNG EMISSION DURING α-DECAY OF 226Ra

2008 ◽  
Vol 23 (31) ◽  
pp. 2651-2663 ◽  
Author(s):  
GIORGIO GIARDINA ◽  
GIOVANNI FAZIO ◽  
GIUSEPPE MANDAGLIO ◽  
MARINA MANGANARO ◽  
SERGHEI P. MAYDANYUK ◽  
...  
Keyword(s):  
Quantum Mechanical Calculation ◽  
Bremsstrahlung Spectrum ◽  
Quantum Mechanical ◽  
Destructive Interference ◽  
Α Decay ◽  
Mechanical Calculation ◽  
Bremsstrahlung Emission ◽  
Photon Spectra ◽  
Theory And Experiment ◽  
Good Agreement

We obtained the spectrum of probability of the bremsstrahlung emission accompanying the α-decay of 226 Ra (Eα = 4.8 MeV ) by measuring the α-γ coincidences and using the model presented in our previous study on the α-decay of 214 Po (Eα = 7.7 MeV ). We compare the experimental data with the quantum mechanical calculation and find a good agreement between theory and experiment. We discuss the differences between the photon spectra connected with the α-decay of the 226 Ra and 214 Po nuclei. For the two mentioned nuclei, we analyze the bremsstrahlung emission contributions from the tunneling and external regions of the nucleus barrier into the total spectrum, and we find the destructive interference between these contributions. We also find that the emission of photons during tunneling of the α-particle gives an important contribution to the bremsstrahlung spectrum in the whole Eγ energy range of the studied 226 Ra nucleus.

Tuning the Catalytic Activity of Cyclodextrin-Modified Palladium Nanoparticles through Host−Guest Binding Interactions

Langmuir ◽  
2001 ◽  
Vol 17 (22) ◽  
pp. 6762-6764 ◽  
Author(s):  
Jian Liu ◽  
Julio Alvarez ◽  
Winston Ong ◽  
Esteban Román ◽  
Angel E. Kaifer
Keyword(s):  
Catalytic Activity ◽  
Palladium Nanoparticles ◽  
Binding Interactions ◽  
Guest Binding

scholarly journals Enhancing binding affinity and selectivity through preorganization and cooperative enhancement of the receptor

2016 ◽  
Vol 52 (23) ◽  
pp. 4345-4348 ◽  
Author(s):  
Roshan W. Gunasekara ◽  
Yan Zhao
Keyword(s):  
Binding Affinity ◽  
Binding Interactions ◽  
Guest Binding

When direct host–guest binding interactions are weakened by unfavorable solvent competition, guest-triggered intrareceptor interactions could be used to augment the binding.

ELECTRICAL RESISTIVITY OF PLATINUM AND GOLD THIN FILMS: A THEORETICAL APPROACH

2004 ◽  
Vol 11 (03) ◽  
pp. 283-290 ◽  
Author(s):  
M. CATTANI ◽  
M. C. SALVADORI
Keyword(s):  
Experimental Data ◽  
Thin Films ◽  
Electrical Resistivity ◽  
Quantum Mechanical ◽  
Quantum Approach ◽  
Mechanical Approach ◽  
Gold Thin Films ◽  
Quantum Mechanical Approach ◽  
Theory And Experiment ◽  
Good Agreement

In a recent work we have proposed a quantum-mechanical approach to explaining our resistivity experimental results for platinum and gold thin films. Good agreement was found between theory and experiment. In that work only the main features of our calculations were pointed out. In the present work the quantum approach calculations are shown in detail and the predictions are compared with our experimental data.

Nonlocal Polarizabilities and the AB Initio Calculation of Surface Optical Properties of Gaas (110)

1999 ◽  
Vol 579 ◽  
Author(s):  
C.M.J. Wijers ◽  
P.L. De Boeij
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Quantum Mechanical ◽  
Reflectance Anisotropy ◽  
Surface Optical ◽  
Cellular Method ◽  
Theory And Experiment ◽  
Good Agreement

ABSTRACTWe have calculated the reflectance anisotropy for the GaAs (110) surface using the discrete cellular method. This method extends the range of application of standard discrete dipole calculations by incorporating nonlocal polarizabilitites. The method adds a second quantum mechanical channel of nonlocality, which turns out to be necessary and yields very good agreement between theory and experiment.

scholarly journals Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies

2014 ◽  
Vol 28 (4) ◽  
pp. 375-400 ◽  
Author(s):  
Paulius Mikulskis ◽  
Daniela Cioloboc ◽  
Milica Andrejić ◽  
Sakshi Khare ◽  
Joakim Brorsson ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Energies ◽  
Free Energy Perturbation ◽  
Quantum Mechanical ◽  
Guest Binding ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Energy Perturbation ◽  
Octa Acid
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